3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline

C25H30N2O6S — CID 118105008

IUPAC3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(CC2CO2)c(N)c(CC2CO2)c(S(=O)(=O)c2cccc(N)c2CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O6S/c1-13-18(5-14-9-30-14)24(27)21(8-17-12-33-17)25(19(13)6-15-10-31-15)34(28,29)23-4-2-3-22(26)20(23)7-16-11-32-16/h2-4,14-17H,5-12,26-27H2,1H3
InChIKeyOJIZHUGIVIJAPJ-UHFFFAOYSA-N
MW486.59 g/mol
LogP1.76
Rot. Bonds10

About 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline

3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline (PubChem CID 118105008) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
PubChem CID118105008
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(CC2CO2)c(N)c(CC2CO2)c(S(=O)(=O)c2cccc(N)c2CC2CO2)c1CC1CO1
InChIInChI=1S/C25H30N2O6S/c1-13-18(5-14-9-30-14)24(27)21(8-17-12-33-17)25(19(13)6-15-10-31-15)34(28,29)23-4-2-3-22(26)20(23)7-16-11-32-16/h2-4,14-17H,5-12,26-27H2,1H3
InChIKeyOJIZHUGIVIJAPJ-UHFFFAOYSA-N
XLogP1.76
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[6-Amino-2,3-bis(oxiran-2-ylmethyl)phenyl]sulfonyl-3,4-bis(oxiran-2-ylmethyl)aniline
CID 19103824
3,4,5-Tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfonylbenzene-1,2-diamine
CID 19378348
3-(3-Aminophenyl)sulfonyl-2,4,5,6-tetrakis(oxiran-2-ylmethyl)aniline
CID 54294403
3,4,5-Tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]sulfinylbenzene-1,2-diamine
CID 87525402
3-[4-Amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
CID 118105007
4-[4-Amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
CID 118105012
4-(4-Aminophenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
CID 118105018
4-(4-Amino-3-methylphenyl)sulfonyl-2,3,5,6-tetrakis(oxiran-2-ylmethyl)aniline
CID 118105020
4-[4-Amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-2-methyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
CID 118105022
4-[4-Amino-2-methyl-3-(oxiran-2-ylmethyl)phenyl]sulfonyl-3-methyl-2,5,6-tris(oxiran-2-ylmethyl)aniline
CID 118105039
3-(4-Amino-2-methylphenyl)sulfonyl-2,4,5,6-tetrakis(oxiran-2-ylmethyl)aniline
CID 118105040
3-[4-Amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline
CID 118105046

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline (CID 118105008) is 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline is Cc1c(CC2CO2)c(N)c(CC2CO2)c(S(=O)(=O)c2cccc(N)c2CC2CO2)c1CC1CO1.
What is the InChIKey of 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
The InChIKey is OJIZHUGIVIJAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-13-18(5-14-9-30-14)24(27)21(8-17-12-33-17)25(19(13)6-15-10-31-15)34(28,29)23-4-2-3-22(26)20(23)7-16-11-32-16/h2-4,14-17H,5-12,26-27H2,1H3.
What are the key properties of 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline?
3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline has a molecular weight of 486.59 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(oxiran-2-ylmethyl)phenyl]sulfonyl-5-methyl-2,4,6-tris(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 118105008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).